NP-MRD: Showing NP-Card for Erythromycin F (NP0022023)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:15:10 UTC

Updated at

2021-07-15 17:37:56 UTC

NP-MRD ID

NP0022023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythromycin F

Provided By

NPAtlas

Description

Erythromycin F is found in Streptomyces and Streptomyces erythreus. Erythromycin F was first documented in 1982 (PMID: 7096198). Based on a literature review very few articles have been published on Erythromycin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

119121  0  0  0  0            999 V2000
   -5.5822   -3.0036   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -3.2270   -2.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4782   -3.1477   -1.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7443   -1.8943   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.7664   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    0.1978   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.5775    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9018    0.3299    1.7453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0831   -0.2299    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.0943    0.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0212    1.4379    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    2.2751   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0082    3.1860   -0.7824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5634    4.5941   -1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583    4.6077   -2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    5.3039   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.6165   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    5.2157   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3131    5.9549   -0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    4.0509    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7631    4.4724    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    3.1139   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -0.4547    1.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4041    0.6010    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.9488    0.9200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1722   -0.0858    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.2914    0.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4653   -0.2195   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.5642   -0.1364 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5796   -0.1362   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    1.9330   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0499    2.5367   -0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1167    3.9548   -0.0065 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.4640    4.6115   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    4.3622    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.7581    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1670    2.0269    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -2.2822    0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3662   -2.0169   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -2.9044    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -3.2183    0.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6195   -4.6698    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3799   -4.9247   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -5.3240    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -6.2211   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -4.9602    0.8376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8373   -5.7598    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -5.3368    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8921   -6.3608    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -4.1916   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5441   -3.5591    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -4.7055   -0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429   -2.6008   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -2.2225   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -3.9129   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -2.4079   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -4.1656   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -3.3036   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.5187    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.5776    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.3003    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9918    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.1118   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.7752   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8297   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    3.3370    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.7512   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    4.6792   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    5.5302   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    6.7371   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    7.1584   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    7.0814   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    5.8279    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    5.3386   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.6584    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    3.8548    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    4.5145    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    5.5114    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.2967    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.3192    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.5861    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.6563    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.1096    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.1997    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.6148    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    0.1118   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -1.2254   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048    0.2295   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.5783   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    1.8457   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.4167   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    5.7021   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    4.1620   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    4.4658   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    3.5637    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535    5.1808    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    4.7852    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.1221    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    1.9804    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.1758   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.9166   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.5273   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -2.8034    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.9276    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.2172    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -5.2200    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -4.5071   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -4.7242   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -6.0475   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -3.8931    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -5.5854    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -5.3379    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -6.8171    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -5.7548   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -6.1064    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -4.3255    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.1210    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -2.7638    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -4.9092   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  6  0  0  0
 50  3  1  0  0  0  0
 22 12  1  0  0  0  0
 36 27  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  6  0  0  0
  7 59  1  1  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  6  0  0  0
 12 64  1  6  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 73  1  1  0  0  0
 19 74  1  0  0  0  0
 20 75  1  1  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 23 79  1  1  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  1  0  0  0
 27 84  1  1  0  0  0
 29 85  1  1  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 91  1  6  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 34 94  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  1  0  0  0
 37 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 40103  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42106  1  1  0  0  0
 43107  1  0  0  0  0
 43108  1  0  0  0  0
 43109  1  0  0  0  0
 46110  1  1  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 47113  1  0  0  0  0
 48114  1  6  0  0  0
 49115  1  0  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
 52119  1  0  0  0  0
M  END

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   -5.5822   -3.0036   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -3.2270   -2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.1477   -1.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7443   -1.8943   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.7664   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    0.1978   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.5775    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9018    0.3299    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -0.2299    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.0943    0.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0212    1.4379    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    2.2751   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0082    3.1860   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.5941   -1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583    4.6077   -2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    5.3039   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.6165   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    5.2157   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3131    5.9549   -0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    4.0509    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7631    4.4724    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    3.1139   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -0.4547    1.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4041    0.6010    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.9488    0.9200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1722   -0.0858    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.2914    0.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4653   -0.2195   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.5642   -0.1364 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5796   -0.1362   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    1.9330   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    2.5367   -0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1167    3.9548   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    4.6115   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    4.3622    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.7581    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1670    2.0269    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -2.2822    0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3662   -2.0169   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -2.9044    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -3.2183    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -4.6698    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3799   -4.9247   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -5.3240    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -6.2211   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -4.9602    0.8376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8373   -5.7598    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -5.3368    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8921   -6.3608    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -4.1916   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5441   -3.5591    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -4.7055   -0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429   -2.6008   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -2.2225   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -3.9129   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -2.4079   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -4.1656   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -3.3036   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.5187    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.5776    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.3003    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9918    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.1118   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.7752   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8297   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    3.3370    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.7512   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    4.6792   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    5.5302   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    6.7371   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    7.1584   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    7.0814   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    5.8279    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    5.3386   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.6584    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    3.8548    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    4.5145    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    5.5114    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.2967    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.3192    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.5861    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.6563    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.1096    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.1997    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.6148    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    0.1118   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -1.2254   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048    0.2295   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.5783   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    1.8457   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.4167   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    5.7021   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    4.1620   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    4.4658   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    3.5637    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535    5.1808    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    4.7852    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.1221    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    1.9804    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.1758   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.9166   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.5273   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -2.8034    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.9276    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.2172    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -5.2200    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -4.5071   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -4.7242   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -6.0475   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -3.8931    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -5.5854    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -5.3379    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -6.8171    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -5.7548   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -6.1064    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -4.3255    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.1210    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -2.7638    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -4.9092   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 16 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  6
 50  3  1  0
 22 12  1  0
 36 27  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  6
  7 59  1  1
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  6
 12 64  1  6
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  1
 19 74  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 23 79  1  1
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  1
 27 84  1  1
 29 85  1  1
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  6
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  1
 37 99  1  0
 39100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  1
 43107  1  0
 43108  1  0
 43109  1  0
 46110  1  1
 47111  1  0
 47112  1  0
 47113  1  0
 48114  1  6
 49115  1  0
 51116  1  0
 51117  1  0
 51118  1  0
 52119  1  0
M  END


  Mrv1652307042108033D          

119121  0  0  0  0            999 V2000
   -5.5822   -3.0036   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -3.2270   -2.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4782   -3.1477   -1.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7443   -1.8943   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.7664   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    0.1978   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.5775    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9018    0.3299    1.7453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0831   -0.2299    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.0943    0.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0212    1.4379    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    2.2751   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0082    3.1860   -0.7824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5634    4.5941   -1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583    4.6077   -2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    5.3039   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.6165   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    5.2157   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3131    5.9549   -0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    4.0509    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7631    4.4724    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    3.1139   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -0.4547    1.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4041    0.6010    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.9488    0.9200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1722   -0.0858    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.2914    0.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4653   -0.2195   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.5642   -0.1364 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5796   -0.1362   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    1.9330   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0499    2.5367   -0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1167    3.9548   -0.0065 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.4640    4.6115   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    4.3622    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.7581    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1670    2.0269    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -2.2822    0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3662   -2.0169   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -2.9044    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -3.2183    0.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6195   -4.6698    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3799   -4.9247   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -5.3240    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -6.2211   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -4.9602    0.8376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8373   -5.7598    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -5.3368    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8921   -6.3608    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -4.1916   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5441   -3.5591    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -4.7055   -0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429   -2.6008   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -2.2225   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -3.9129   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -2.4079   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -4.1656   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -3.3036   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.5187    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.5776    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.3003    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9918    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.1118   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.7752   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8297   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    3.3370    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.7512   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    4.6792   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    5.5302   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    6.7371   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    7.1584   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    7.0814   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    5.8279    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    5.3386   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.6584    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    3.8548    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    4.5145    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    5.5114    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.2967    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.3192    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.5861    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.6563    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.1096    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.1997    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.6148    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    0.1118   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -1.2254   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048    0.2295   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.5783   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    1.8457   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.4167   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    5.7021   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    4.1620   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    4.4658   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    3.5637    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535    5.1808    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    4.7852    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.1221    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    1.9804    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.1758   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.9166   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.5273   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -2.8034    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.9276    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.2172    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -5.2200    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -4.5071   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -4.7242   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -6.0475   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -3.8931    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -5.5854    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -5.3379    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -6.8171    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -5.7548   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -6.1064    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -4.3255    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.1210    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -2.7638    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -4.9092   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  6  0  0  0
 50  3  1  0  0  0  0
 22 12  1  0  0  0  0
 36 27  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  6  0  0  0
  7 59  1  1  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  6  0  0  0
 12 64  1  6  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 73  1  1  0  0  0
 19 74  1  0  0  0  0
 20 75  1  1  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 23 79  1  1  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  1  0  0  0
 27 84  1  1  0  0  0
 29 85  1  1  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 91  1  6  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 34 94  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  1  0  0  0
 37 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 40103  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42106  1  1  0  0  0
 43107  1  0  0  0  0
 43108  1  0  0  0  0
 43109  1  0  0  0  0
 46110  1  1  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 47113  1  0  0  0  0
 48114  1  6  0  0  0
 49115  1  0  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
 52119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO14/c1-13-25-37(9,46)30(42)20(4)27(40)18(2)15-35(7,45)32(52-34-28(41)24(38(10)11)14-19(3)48-34)21(5)29(23(17-39)33(44)50-25)51-26-16-36(8,47-12)31(43)22(6)49-26/h18-26,28-32,34,39,41-43,45-46H,13-17H2,1-12H3/t18-,19-,20-,21-,22-,23+,24-,25+,26-,28-,29-,30+,31+,32-,34+,35-,36+,37+/m0/s1

> <INCHI_KEY>
DZCOSWPAQGXWKC-UDDHGFRVSA-N

> <FORMULA>
C37H67NO14

> <MOLECULAR_WEIGHT>
749.936

> <EXACT_MASS>
749.456155841

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
79.9692564313226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6S,7S,9S,11R,12R,13S,14R)-6-{[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.3156176906666677

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.907036867820668

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438032439006623

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974726017621

> <JCHEM_POLAR_SURFACE_AREA>
214.14

> <JCHEM_REFRACTIVITY>
187.81180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6S,7S,9S,11R,12R,13S,14R)-6-{[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   -5.5822   -3.0036   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -3.2270   -2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.1477   -1.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7443   -1.8943   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.7664   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    0.1978   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.5775    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9018    0.3299    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -0.2299    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.0943    0.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0212    1.4379    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    2.2751   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0082    3.1860   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.5941   -1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583    4.6077   -2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    5.3039   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.6165   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    5.2157   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3131    5.9549   -0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    4.0509    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7631    4.4724    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    3.1139   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -0.4547    1.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4041    0.6010    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.9488    0.9200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1722   -0.0858    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.2914    0.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4653   -0.2195   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.5642   -0.1364 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5796   -0.1362   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    1.9330   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    2.5367   -0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1167    3.9548   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    4.6115   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    4.3622    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.7581    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1670    2.0269    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -2.2822    0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3662   -2.0169   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -2.9044    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -3.2183    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -4.6698    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3799   -4.9247   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -5.3240    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -6.2211   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -4.9602    0.8376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8373   -5.7598    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -5.3368    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8921   -6.3608    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -4.1916   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5441   -3.5591    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -4.7055   -0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429   -2.6008   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -2.2225   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -3.9129   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -2.4079   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -4.1656   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -3.3036   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.5187    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.5776    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.3003    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9918    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.1118   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.7752   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8297   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    3.3370    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.7512   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    4.6792   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    5.5302   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    6.7371   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    7.1584   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    7.0814   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    5.8279    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    5.3386   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.6584    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    3.8548    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    4.5145    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    5.5114    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.2967    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.3192    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.5861    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.6563    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.1096    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.1997    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.6148    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    0.1118   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -1.2254   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048    0.2295   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.5783   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    1.8457   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.4167   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    5.7021   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    4.1620   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    4.4658   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    3.5637    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535    5.1808    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    4.7852    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.1221    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    1.9804    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.1758   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.9166   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.5273   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -2.8034    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.9276    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.2172    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -5.2200    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -4.5071   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -4.7242   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -6.0475   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -3.8931    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -5.5854    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -5.3379    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -6.8171    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -5.7548   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -6.1064    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -4.3255    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.1210    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -2.7638    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -4.9092   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 16 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  6
 50  3  1  0
 22 12  1  0
 36 27  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  6
  7 59  1  1
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  6
 12 64  1  6
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  1
 19 74  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 23 79  1  1
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  1
 27 84  1  1
 29 85  1  1
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  6
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  1
 37 99  1  0
 39100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  1
 43107  1  0
 43108  1  0
 43109  1  0
 46110  1  1
 47111  1  0
 47112  1  0
 47113  1  0
 48114  1  6
 49115  1  0
 51116  1  0
 51117  1  0
 51118  1  0
 52119  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.582  -3.004  -2.520  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.106  -3.227  -2.538  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.478  -3.148  -1.137  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.744  -1.894  -0.654  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.041  -0.766  -0.425  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.129   0.198  -1.246  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.168  -0.578   0.737  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.902   0.330   1.745  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.083  -0.230   2.155  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.823   0.094   0.402  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.021   1.438   0.591  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.863   2.275  -0.467  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.008   3.186  -0.782  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.563   4.594  -1.199  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.858   4.608  -2.514  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.775   5.304  -1.367  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.556   6.617  -1.747  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.759   5.216  -0.072  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.313   5.955  -0.505  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.236   4.051   0.749  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.763   4.472   1.771  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.232   3.114  -0.169  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.151  -0.455   1.415  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.404   0.601   2.475  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.446  -0.949   0.920  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.172  -0.086   0.140  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.402   0.291   0.649  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.465  -0.220  -0.064  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.577   0.564  -0.136  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.580  -0.136  -1.038  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.354   1.933  -0.706  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.050   2.537  -0.263  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.117   3.955  -0.007  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.464   4.612  -1.249  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.018   4.362   1.011  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.459   1.758   0.893  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.167   2.027   2.082  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.459  -2.282   0.220  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.366  -2.017  -1.286  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.688  -2.904   0.429  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.385  -3.218   0.586  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.620  -4.670   0.255  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.380  -4.925  -1.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.729  -5.324   0.061  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.873  -6.221  -0.786  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.939  -4.960   0.838  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.837  -5.760   2.141  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.175  -5.337   0.073  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.892  -6.361   0.685  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.082  -4.192  -0.219  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.544  -3.559   1.047  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.205  -4.705  -0.886  0.00  0.00           O+0
HETATM   53  H   UNK     0      -5.943  -2.601  -1.560  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.851  -2.223  -3.286  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.141  -3.913  -2.859  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.627  -2.408  -3.111  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.808  -4.166  -3.049  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.407  -3.304  -1.292  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.002  -1.519   1.306  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.252   0.578   2.603  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.135   1.300   1.257  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.871  -0.992   2.755  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.544  -0.112  -0.644  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.582   1.775  -1.417  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.618   2.830  -1.653  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.717   3.337   0.057  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.195   3.751  -2.686  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.607   4.679  -3.324  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.241   5.530  -2.560  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.019   6.737  -2.687  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.075   7.158  -0.894  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.559   7.081  -1.861  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.399   5.828   0.594  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.013   5.339  -0.831  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.137   3.658   1.305  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.622   3.855   2.697  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.801   4.515   1.444  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.492   5.511   2.097  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.325  -1.297   2.013  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.039   0.319   3.478  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.035   1.586   2.186  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.507   0.656   2.722  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.082  -1.110   1.848  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.480  -0.200   1.645  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.048   0.615   0.867  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.321   0.112  -2.106  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.467  -1.225  -0.950  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.605   0.230  -0.891  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.200   2.578  -0.397  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.434   1.846  -1.824  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.348   2.417  -1.134  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.304   5.702  -1.232  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.924   4.162  -2.118  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.553   4.466  -1.504  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.753   3.564   1.324  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.654   5.181   0.619  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.530   4.785   1.914  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.431   2.122   1.081  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.549   1.980   2.833  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.342  -2.176  -1.669  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.552  -0.917  -1.485  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.145  -2.527  -1.863  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.892  -2.803   1.406  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.553  -2.928   0.044  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.098  -3.217   1.659  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.060  -5.220   1.136  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.810  -4.507  -1.851  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.446  -4.724  -0.987  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.304  -6.048  -1.163  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.963  -3.893   1.095  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.797  -5.585   2.508  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.573  -5.338   2.836  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.985  -6.817   1.912  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.866  -5.755  -0.929  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.032  -6.106   1.628  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.044  -4.325   1.702  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.743  -3.121   1.630  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.277  -2.764   0.786  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.935  -4.909  -0.260  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4   50   58                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10   59                                             
CONECT    8    7    9   60   61                                             
CONECT    9    8   62                                                       
CONECT   10    7   11   23   63                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   22   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   16   18                                             
CONECT   15   14   67   68   69                                             
CONECT   16   14   17                                                       
CONECT   17   16   70   71   72                                             
CONECT   18   14   19   20   73                                             
CONECT   19   18   74                                                       
CONECT   20   18   21   22   75                                             
CONECT   21   20   76   77   78                                             
CONECT   22   20   12                                                       
CONECT   23   10   24   25   79                                             
CONECT   24   23   80   81   82                                             
CONECT   25   23   26   38   83                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   36   84                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   85                                             
CONECT   30   29   86   87   88                                             
CONECT   31   29   32   89   90                                             
CONECT   32   31   33   36   91                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   92   93   94                                             
CONECT   35   33   95   96   97                                             
CONECT   36   32   37   27   98                                             
CONECT   37   36   99                                                       
CONECT   38   25   39   40   41                                             
CONECT   39   38  100  101  102                                             
CONECT   40   38  103                                                       
CONECT   41   38   42  104  105                                             
CONECT   42   41   43   44  106                                             
CONECT   43   42  107  108  109                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48  110                                             
CONECT   47   46  111  112  113                                             
CONECT   48   46   49   50  114                                             
CONECT   49   48  115                                                       
CONECT   50   48   51   52    3                                             
CONECT   51   50  116  117  118                                             
CONECT   52   50  119                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   27                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  242    0
END

RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   -5.5822   -3.0036   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -3.2270   -2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.1477   -1.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7443   -1.8943   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.7664   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    0.1978   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.5775    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9018    0.3299    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -0.2299    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.0943    0.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0212    1.4379    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    2.2751   -0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0082    3.1860   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.5941   -1.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583    4.6077   -2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    5.3039   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.6165   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    5.2157   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3131    5.9549   -0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    4.0509    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7631    4.4724    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    3.1139   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -0.4547    1.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4041    0.6010    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.9488    0.9200 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1722   -0.0858    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.2914    0.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4653   -0.2195   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.5642   -0.1364 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5796   -0.1362   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    1.9330   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    2.5367   -0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1167    3.9548   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    4.6115   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    4.3622    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.7581    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1670    2.0269    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -2.2822    0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3662   -2.0169   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -2.9044    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -3.2183    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -4.6698    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3799   -4.9247   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -5.3240    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -6.2211   -0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -4.9602    0.8376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8373   -5.7598    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -5.3368    0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8921   -6.3608    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -4.1916   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5441   -3.5591    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -4.7055   -0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429   -2.6008   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -2.2225   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -3.9129   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -2.4079   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -4.1656   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -3.3036   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.5187    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.5776    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.3003    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9918    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.1118   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.7752   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8297   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    3.3370    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    3.7512   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    4.6792   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    5.5302   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    6.7371   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    7.1584   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    7.0814   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    5.8279    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    5.3386   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.6584    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    3.8548    2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    4.5145    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    5.5114    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.2967    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.3192    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.5861    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.6563    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.1096    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.1997    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.6148    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    0.1118   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -1.2254   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048    0.2295   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.5783   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    1.8457   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.4167   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    5.7021   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    4.1620   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    4.4658   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    3.5637    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535    5.1808    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    4.7852    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.1221    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    1.9804    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.1758   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.9166   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.5273   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -2.8034    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.9276    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -3.2172    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -5.2200    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -4.5071   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -4.7242   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -6.0475   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -3.8931    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -5.5854    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -5.3379    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -6.8171    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -5.7548   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -6.1064    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -4.3255    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.1210    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -2.7638    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -4.9092   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 16 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  6
 50  3  1  0
 22 12  1  0
 36 27  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  6
  7 59  1  1
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  6
 12 64  1  6
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  1
 19 74  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 23 79  1  1
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  1
 27 84  1  1
 29 85  1  1
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  6
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  1
 37 99  1  0
 39100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  1
 43107  1  0
 43108  1  0
 43109  1  0
 46110  1  1
 47111  1  0
 47112  1  0
 47113  1  0
 48114  1  6
 49115  1  0
 51116  1  0
 51117  1  0
 51118  1  0
 52119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₆₇NO₁₄

Average Mass

749.9360 Da

Monoisotopic Mass

749.45616 Da

IUPAC Name

(3R,4S,5S,6S,7S,9S,11R,12R,13S,14R)-6-{[(2R,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](CO)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](OC2OC(C)CC(C2O)N(C)C)[C@@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

InChI Identifier

InChI=1S/C37H67NO14/c1-13-25-37(9,46)30(42)20(4)27(40)18(2)15-35(7,45)32(52-34-28(41)24(38(10)11)14-19(3)48-34)21(5)29(23(17-39)33(44)50-25)51-26-16-36(8,47-12)31(43)22(6)49-26/h18-26,28-32,34,39,41-43,45-46H,13-17H2,1-12H3/t18-,19?,20-,21-,22-,23+,24?,25+,26-,28?,29-,30+,31+,32-,34?,35-,36+,37+/m0/s1

InChI Key

DZCOSWPAQGXWKC-UDDHGFRVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	7096198
Streptomyces erythreus	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.36	ALOGPS
logP	1.32	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	187.81 m³·mol⁻¹	ChemAxon
Polarizability	79.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021000

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018420

Chemspider ID

78445724

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Martin JR, DeVault RL, Sinclair AC, Stanaszek RS, Johnson P: A new naturally occurring erythromycin: erythromycin F. J Antibiot (Tokyo). 1982 Apr;35(4):426-30. doi: 10.7164/antibiotics.35.426. [PubMed:7096198 ]

Showing NP-Card for Erythromycin F (NP0022023)

MOL for NP0022023 (Erythromycin F)

3D MOL for NP0022023 (Erythromycin F)

3D SDF for NP0022023 (Erythromycin F)

3D-SDF for NP0022023 (Erythromycin F)

PDB for NP0022023 (Erythromycin F)

3D PDB for NP0022023 (Erythromycin F)

SMILES for NP0022023 (Erythromycin F)

INCHI for NP0022023 (Erythromycin F)

Structure for NP0022023 (Erythromycin F)

3D Structure for NP0022023 (Erythromycin F)